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137371-97-2

137371-97-2 | Ethane, 1-[[2-(methylsulfinyl)ethyl]sulfonyl]-2-(methylthio)-

CAS No: 137371-97-2 Catalog No: AG00137Q MDL No:

Product Description

Catalog Number:
AG00137Q
Chemical Name:
Ethane, 1-[[2-(methylsulfinyl)ethyl]sulfonyl]-2-(methylthio)-
CAS Number:
137371-97-2
Molecular Formula:
C6H14O3S3
Molecular Weight:
230.3686
IUPAC Name:
1-methylsulfanyl-2-(2-methylsulfinylethylsulfonyl)ethane
InChI:
InChI=1S/C6H14O3S3/c1-10-3-5-12(8,9)6-4-11(2)7/h3-6H2,1-2H3
InChI Key:
SBIHJAMOAWUXOE-UHFFFAOYSA-N
SMILES:
CSCCS(=O)(=O)CCS(=O)C

Properties

Complexity:
227  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.011g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.355g/mol
Monoisotopic Mass:
230.011g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7  

Literature

Title Journal
Development and validation of efficient stable isotope dilution LC-HESI-MS/MS method for the verification of β-lyase metabolites in human urine after sulfur mustard exposure. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20110415
Analysis of beta-lyase metabolites of sulfur mustard in urine by electrospray liquid chromatography-tandem mass spectrometry. Journal of analytical toxicology 20040101

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